ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate

C15H29N3O2S — CID 109487441

IUPACethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCSC(C)(C)C1
InChIInChI=1S/C15H29N3O2S/c1-5-16-14(17-9-7-8-13(19)20-6-2)18-10-11-21-15(3,4)12-18/h5-12H2,1-4H3,(H,16,17)
InChIKeyMOJNVMPOLTVVPY-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.12
Rot. Bonds6

About ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate

ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate (PubChem CID 109487441) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
PubChem CID109487441
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Nameethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCSC(C)(C)C1
InChIInChI=1S/C15H29N3O2S/c1-5-16-14(17-9-7-8-13(19)20-6-2)18-10-11-21-15(3,4)12-18/h5-12H2,1-4H3,(H,16,17)
InChIKeyMOJNVMPOLTVVPY-UHFFFAOYSA-N
XLogP2.12
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate with MolForge

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Related Compounds

methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562
N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489868
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 109489681
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
CID 111154581
N-cyclopentyl-3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanamide
CID 109489825
ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
CID 111550322

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate (CID 109487441) is ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)N1CCSC(C)(C)C1.
What is the InChIKey of ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate?
The InChIKey is MOJNVMPOLTVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-5-16-14(17-9-7-8-13(19)20-6-2)18-10-11-21-15(3,4)12-18/h5-12H2,1-4H3,(H,16,17).
What are the key properties of ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate?
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate has a molecular weight of 315.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate is sourced from PubChem (CID 109487441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).